FMO DATABASE

FMODB ID: N9Q1Q

Calculation Name: 4M4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUZ4

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1574768.327561
FMO2-HF: Nuclear repulsion	1512942.566964
FMO2-HF: Total energy	-61825.760597
FMO2-MP2: Total energy	-62010.602383

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:298:GLU)

Summations of interaction energy for fragment #1(A:298:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-55.775	-50.86	1.105	-1.989	-4.03	0.009

Interaction energy analysis for fragmet #1(A:298:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.978

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	300	GLU	-1	-1.029	-1.020	2.326	27.941	31.017	0.594	-1.260	-2.409	0.005
4	A	301	GLU	-1	-0.812	-0.880	2.675	28.443	29.964	0.512	-0.661	-1.372	0.004
5	A	302	LEU	0	-0.057	0.021	4.577	-4.968	-4.650	-0.001	-0.068	-0.249	0.000
6	A	303	SER	0	-0.076	-0.015	7.064	-4.300	-4.300	0.000	0.000	0.000	0.000
7	A	304	VAL	0	0.026	0.004	9.007	-0.968	-0.968	0.000	0.000	0.000	0.000
8	A	305	GLY	0	-0.011	0.002	12.186	-0.270	-0.270	0.000	0.000	0.000	0.000
9	A	306	SER	0	-0.030	-0.023	15.425	-0.428	-0.428	0.000	0.000	0.000	0.000
10	A	307	ASP	-1	-0.906	-0.958	18.241	12.670	12.670	0.000	0.000	0.000	0.000
11	A	308	GLY	0	-0.001	0.014	18.665	-0.495	-0.495	0.000	0.000	0.000	0.000
12	A	309	VAL	0	-0.069	-0.030	19.006	-0.181	-0.181	0.000	0.000	0.000	0.000
13	A	310	LEU	0	0.024	0.023	13.149	0.752	0.752	0.000	0.000	0.000	0.000
14	A	311	ILE	0	-0.015	-0.012	16.522	-1.128	-1.128	0.000	0.000	0.000	0.000
15	A	312	TRP	0	0.023	0.008	15.037	0.855	0.855	0.000	0.000	0.000	0.000
16	A	313	LYS	1	0.937	0.974	16.232	-16.433	-16.433	0.000	0.000	0.000	0.000
17	A	314	ILE	0	-0.025	0.008	17.103	0.866	0.866	0.000	0.000	0.000	0.000
18	A	315	GLY	0	0.072	0.033	19.219	-0.788	-0.788	0.000	0.000	0.000	0.000
19	A	316	SER	0	-0.039	-0.034	20.811	0.513	0.513	0.000	0.000	0.000	0.000
20	A	317	TYR	0	0.037	0.020	22.872	-0.235	-0.235	0.000	0.000	0.000	0.000
21	A	318	GLY	0	0.047	0.021	24.923	-0.195	-0.195	0.000	0.000	0.000	0.000
22	A	319	ARG	1	0.993	0.984	18.901	-15.305	-15.305	0.000	0.000	0.000	0.000
23	A	320	ARG	1	0.938	0.965	16.886	-16.850	-16.850	0.000	0.000	0.000	0.000
24	A	321	LEU	0	-0.024	0.001	24.543	-0.152	-0.152	0.000	0.000	0.000	0.000
25	A	322	GLN	0	-0.031	-0.032	27.651	-0.272	-0.272	0.000	0.000	0.000	0.000
26	A	323	GLU	-1	-0.897	-0.941	23.283	13.374	13.374	0.000	0.000	0.000	0.000
27	A	324	ALA	0	-0.006	-0.008	25.773	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	325	LYS	1	0.858	0.925	27.191	-10.052	-10.052	0.000	0.000	0.000	0.000
29	A	326	ALA	0	-0.012	0.015	29.552	-0.307	-0.307	0.000	0.000	0.000	0.000
30	A	327	LYS	1	0.915	0.950	25.675	-11.421	-11.421	0.000	0.000	0.000	0.000
31	A	328	PRO	0	0.037	0.041	27.092	0.508	0.508	0.000	0.000	0.000	0.000
32	A	329	ASN	0	0.015	-0.003	24.243	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	330	LEU	0	-0.052	-0.012	20.951	0.447	0.447	0.000	0.000	0.000	0.000
34	A	331	GLU	-1	-0.884	-0.940	19.270	14.654	14.654	0.000	0.000	0.000	0.000
35	A	332	CYS	0	-0.121	-0.045	17.875	0.685	0.685	0.000	0.000	0.000	0.000
36	A	333	PHE	0	0.033	0.006	13.510	-0.346	-0.346	0.000	0.000	0.000	0.000
37	A	334	SER	0	-0.020	-0.019	13.033	0.337	0.337	0.000	0.000	0.000	0.000
38	A	335	PRO	0	0.007	-0.010	8.702	0.584	0.584	0.000	0.000	0.000	0.000
39	A	336	ALA	0	0.028	0.020	7.791	-1.984	-1.984	0.000	0.000	0.000	0.000
40	A	337	PHE	0	-0.012	-0.008	8.940	1.355	1.355	0.000	0.000	0.000	0.000
41	A	338	TYR	0	-0.046	-0.063	7.093	-2.343	-2.343	0.000	0.000	0.000	0.000
42	A	339	THR	0	0.001	-0.016	12.409	-0.335	-0.335	0.000	0.000	0.000	0.000
43	A	340	HIS	0	0.077	0.034	15.115	-0.531	-0.531	0.000	0.000	0.000	0.000
44	A	341	LYS	1	0.934	0.973	11.273	-18.848	-18.848	0.000	0.000	0.000	0.000
45	A	342	TYR	0	0.000	-0.002	11.243	0.790	0.790	0.000	0.000	0.000	0.000
46	A	343	GLY	0	-0.002	0.008	13.245	-1.066	-1.066	0.000	0.000	0.000	0.000
47	A	344	TYR	0	0.009	-0.020	13.352	0.812	0.812	0.000	0.000	0.000	0.000
48	A	345	LYS	1	0.872	0.949	6.379	-33.532	-33.532	0.000	0.000	0.000	0.000
49	A	346	LEU	0	-0.029	-0.011	12.676	-1.288	-1.288	0.000	0.000	0.000	0.000
50	A	347	GLN	0	0.000	-0.011	11.146	0.704	0.704	0.000	0.000	0.000	0.000
51	A	348	VAL	0	-0.002	0.009	14.023	-1.382	-1.382	0.000	0.000	0.000	0.000
52	A	349	SER	0	0.046	0.013	15.968	1.249	1.249	0.000	0.000	0.000	0.000
53	A	350	ALA	0	-0.023	-0.017	18.538	-0.711	-0.711	0.000	0.000	0.000	0.000
54	A	351	PHE	0	0.046	0.047	21.487	0.235	0.235	0.000	0.000	0.000	0.000
55	A	352	LEU	0	-0.026	-0.029	22.876	-0.403	-0.403	0.000	0.000	0.000	0.000
56	A	353	ASN	0	0.039	0.015	25.974	-0.484	-0.484	0.000	0.000	0.000	0.000
57	A	354	GLY	0	0.057	0.052	27.835	-0.358	-0.358	0.000	0.000	0.000	0.000
58	A	355	ASN	0	0.075	0.040	26.914	0.046	0.046	0.000	0.000	0.000	0.000
59	A	356	GLY	0	0.045	0.037	29.451	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	357	SER	0	0.039	0.002	32.029	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	358	GLY	0	-0.012	-0.005	31.829	-0.216	-0.216	0.000	0.000	0.000	0.000
62	A	359	GLU	-1	-0.974	-0.982	30.893	9.697	9.697	0.000	0.000	0.000	0.000
63	A	360	GLY	0	-0.016	-0.004	32.074	-0.300	-0.300	0.000	0.000	0.000	0.000
64	A	361	THR	0	-0.086	-0.033	33.742	-0.201	-0.201	0.000	0.000	0.000	0.000
65	A	362	HIS	0	-0.009	-0.018	31.465	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	363	LEU	0	-0.034	-0.008	24.609	0.203	0.203	0.000	0.000	0.000	0.000
67	A	364	SER	0	-0.055	-0.051	26.396	-0.290	-0.290	0.000	0.000	0.000	0.000
68	A	365	LEU	0	-0.022	0.007	21.866	0.605	0.605	0.000	0.000	0.000	0.000
69	A	366	TYR	0	-0.028	0.027	21.451	-0.568	-0.568	0.000	0.000	0.000	0.000
70	A	367	ILE	0	-0.016	0.002	17.631	0.675	0.675	0.000	0.000	0.000	0.000
71	A	368	ARG	1	0.912	0.969	14.771	-19.013	-19.013	0.000	0.000	0.000	0.000
72	A	369	VAL	0	0.062	0.032	16.136	0.689	0.689	0.000	0.000	0.000	0.000
73	A	370	LEU	0	-0.052	-0.026	10.336	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	371	PRO	0	0.011	0.004	11.475	-0.403	-0.403	0.000	0.000	0.000	0.000
75	A	372	GLY	0	0.042	0.010	10.133	2.083	2.083	0.000	0.000	0.000	0.000
76	A	373	ALA	0	0.005	0.005	8.115	-1.303	-1.303	0.000	0.000	0.000	0.000
77	A	374	PHE	0	0.037	0.006	9.083	-1.078	-1.078	0.000	0.000	0.000	0.000
78	A	375	ASP	-1	-0.770	-0.874	13.260	16.862	16.862	0.000	0.000	0.000	0.000
79	A	376	ASN	0	-0.071	-0.053	15.632	-1.036	-1.036	0.000	0.000	0.000	0.000
80	A	377	LEU	0	-0.042	-0.017	15.743	-0.643	-0.643	0.000	0.000	0.000	0.000
81	A	378	LEU	0	-0.063	-0.012	15.504	-0.365	-0.365	0.000	0.000	0.000	0.000
82	A	379	GLU	-1	-0.933	-0.954	19.690	10.697	10.697	0.000	0.000	0.000	0.000
83	A	380	TRP	0	-0.066	-0.011	17.152	0.325	0.325	0.000	0.000	0.000	0.000
84	A	381	PRO	0	0.013	-0.013	23.619	-0.353	-0.353	0.000	0.000	0.000	0.000
85	A	382	PHE	0	-0.014	-0.014	19.871	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	383	ALA	0	0.020	0.004	22.690	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	384	ARG	1	0.935	0.977	20.107	-13.478	-13.478	0.000	0.000	0.000	0.000
88	A	385	ARG	1	0.939	0.987	24.350	-9.940	-9.940	0.000	0.000	0.000	0.000
89	A	386	VAL	0	0.034	0.021	21.744	0.395	0.395	0.000	0.000	0.000	0.000
90	A	387	THR	0	-0.050	-0.028	23.995	-0.646	-0.646	0.000	0.000	0.000	0.000
91	A	388	PHE	0	0.029	0.025	21.062	0.560	0.560	0.000	0.000	0.000	0.000
92	A	389	SER	0	-0.060	-0.050	24.037	-0.625	-0.625	0.000	0.000	0.000	0.000
93	A	390	LEU	0	0.025	0.026	24.276	0.540	0.540	0.000	0.000	0.000	0.000
94	A	391	LEU	0	-0.078	-0.048	22.928	-0.423	-0.423	0.000	0.000	0.000	0.000
95	A	392	ASP	-1	-0.717	-0.886	26.842	9.719	9.719	0.000	0.000	0.000	0.000
96	A	393	GLN	0	-0.053	-0.036	25.827	0.159	0.159	0.000	0.000	0.000	0.000
97	A	394	SER	0	0.009	-0.001	29.287	-0.250	-0.250	0.000	0.000	0.000	0.000
98	A	395	ASP	-1	-0.888	-0.937	31.836	9.783	9.783	0.000	0.000	0.000	0.000
99	A	396	PRO	0	-0.034	-0.042	30.332	-0.245	-0.245	0.000	0.000	0.000	0.000
100	A	397	GLY	0	-0.003	0.017	33.467	-0.149	-0.149	0.000	0.000	0.000	0.000
101	A	398	LEU	0	-0.026	-0.012	36.328	-0.246	-0.246	0.000	0.000	0.000	0.000
102	A	399	ALA	0	0.005	0.000	37.022	-0.259	-0.259	0.000	0.000	0.000	0.000
103	A	400	LYS	1	0.959	0.988	33.291	-8.932	-8.932	0.000	0.000	0.000	0.000
104	A	401	PRO	0	-0.007	0.013	31.484	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	402	GLN	0	-0.019	-0.020	33.552	-0.178	-0.178	0.000	0.000	0.000	0.000
106	A	403	HIS	0	0.038	0.037	28.855	0.104	0.104	0.000	0.000	0.000	0.000
107	A	404	VAL	0	0.013	0.015	29.960	-0.267	-0.267	0.000	0.000	0.000	0.000
108	A	405	THR	0	-0.086	-0.054	28.568	0.415	0.415	0.000	0.000	0.000	0.000
109	A	406	GLU	-1	-0.841	-0.917	28.404	9.206	9.206	0.000	0.000	0.000	0.000
110	A	407	THR	0	-0.055	-0.030	27.700	0.509	0.509	0.000	0.000	0.000	0.000
111	A	408	PHE	0	0.018	0.016	23.449	-0.275	-0.275	0.000	0.000	0.000	0.000
112	A	409	HIS	0	0.039	0.009	27.465	0.241	0.241	0.000	0.000	0.000	0.000
113	A	410	PRO	0	-0.031	-0.017	25.012	-0.213	-0.213	0.000	0.000	0.000	0.000
114	A	411	ASP	-1	-0.823	-0.913	27.393	9.142	9.142	0.000	0.000	0.000	0.000
115	A	412	PRO	0	-0.022	-0.021	28.648	0.214	0.214	0.000	0.000	0.000	0.000
116	A	413	ASN	0	-0.050	-0.006	29.717	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	414	TRP	0	-0.008	0.004	28.084	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	415	LYS	1	0.970	0.958	25.658	-10.033	-10.033	0.000	0.000	0.000	0.000
119	A	416	ASN	0	-0.074	-0.043	23.224	0.165	0.165	0.000	0.000	0.000	0.000
120	A	417	PHE	0	0.031	0.020	21.109	0.600	0.600	0.000	0.000	0.000	0.000
121	A	418	GLN	0	0.020	0.015	22.649	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	419	LYS	1	0.923	0.985	18.928	-12.485	-12.485	0.000	0.000	0.000	0.000
123	A	420	PRO	0	0.002	0.011	15.874	-0.412	-0.412	0.000	0.000	0.000	0.000
124	A	421	GLY	0	0.031	0.010	18.026	-0.315	-0.315	0.000	0.000	0.000	0.000
125	A	422	THR	0	-0.036	-0.011	15.824	0.770	0.770	0.000	0.000	0.000	0.000
126	A	432	LEU	0	0.046	0.013	18.441	0.016	0.016	0.000	0.000	0.000	0.000
127	A	433	GLY	0	-0.058	-0.041	21.464	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	434	PHE	0	0.008	0.014	22.081	-0.576	-0.576	0.000	0.000	0.000	0.000
129	A	435	GLY	0	0.051	-0.053	23.600	0.574	0.574	0.000	0.000	0.000	0.000
130	A	436	TYR	0	0.014	-0.002	25.681	-0.343	-0.343	0.000	0.000	0.000	0.000
131	A	437	PRO	0	0.070	0.032	27.856	0.223	0.223	0.000	0.000	0.000	0.000
132	A	438	LYS	1	0.922	0.959	29.836	-8.429	-8.429	0.000	0.000	0.000	0.000
133	A	439	PHE	0	-0.010	0.010	27.306	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	440	ILE	0	0.034	0.022	29.284	-0.167	-0.167	0.000	0.000	0.000	0.000
135	A	441	SER	0	0.026	0.035	31.523	0.149	0.149	0.000	0.000	0.000	0.000
136	A	442	HIS	0	0.048	-0.007	30.551	0.008	0.008	0.000	0.000	0.000	0.000
137	A	443	GLN	0	-0.001	-0.014	34.110	0.206	0.206	0.000	0.000	0.000	0.000
138	A	444	ASP	-1	-0.853	-0.934	35.010	8.377	8.377	0.000	0.000	0.000	0.000
139	A	445	ILE	0	-0.070	-0.027	28.076	0.101	0.101	0.000	0.000	0.000	0.000
140	A	446	ARG	1	0.944	0.961	30.827	-9.702	-9.702	0.000	0.000	0.000	0.000
141	A	447	LYS	1	0.883	0.964	34.762	-8.193	-8.193	0.000	0.000	0.000	0.000
142	A	448	ARG	1	0.816	0.898	34.218	-8.540	-8.540	0.000	0.000	0.000	0.000
143	A	449	ASN	0	0.021	0.018	31.245	0.036	0.036	0.000	0.000	0.000	0.000
144	A	450	TYR	0	-0.016	0.006	29.087	0.276	0.276	0.000	0.000	0.000	0.000
145	A	451	VAL	0	-0.044	-0.020	27.664	0.501	0.501	0.000	0.000	0.000	0.000
146	A	452	ARG	1	0.911	0.946	27.592	-10.790	-10.790	0.000	0.000	0.000	0.000
147	A	453	ASP	-1	-0.899	-0.940	26.380	11.798	11.798	0.000	0.000	0.000	0.000
148	A	454	ASP	-1	-0.898	-0.956	25.684	12.549	12.549	0.000	0.000	0.000	0.000
149	A	455	ALA	0	-0.040	-0.032	22.298	0.686	0.686	0.000	0.000	0.000	0.000
150	A	456	VAL	0	-0.008	-0.005	22.412	-0.595	-0.595	0.000	0.000	0.000	0.000
151	A	457	PHE	0	-0.001	-0.009	20.097	0.859	0.859	0.000	0.000	0.000	0.000
152	A	458	ILE	0	0.018	0.009	19.506	-0.692	-0.692	0.000	0.000	0.000	0.000
153	A	459	ARG	1	0.962	0.980	19.558	-11.556	-11.556	0.000	0.000	0.000	0.000
154	A	460	ALA	0	0.002	-0.001	18.318	-0.520	-0.520	0.000	0.000	0.000	0.000
155	A	461	ALA	0	-0.002	-0.003	19.711	0.482	0.482	0.000	0.000	0.000	0.000
156	A	462	VAL	0	-0.008	-0.013	19.194	-0.359	-0.359	0.000	0.000	0.000	0.000
157	A	463	GLU	-1	-0.945	-0.964	21.893	10.659	10.659	0.000	0.000	0.000	0.000
158	A	464	LEU	0	-0.005	-0.023	19.800	0.234	0.234	0.000	0.000	0.000	0.000
159	A	465	PRO	0	0.001	0.016	22.775	-0.429	-0.429	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:298:GLU)